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COMGENEX-ZINC06777757

 MMsINC code: MMs01210103
Type: Neutral
Formula: C17H24FN3O2S
SMILES:   S1C(C)C(=O)N(CCN(CC)C(=O)NCC)C1c1ccc(F)cc1
InChI:   InChI=1/C17H24FN3O2S/c1-4-19-17(23)20(5-2)10-11-21-15(22)12(3)24-16(21)13-6-8-14(18)9-7-13/h6-9,12,16H,4-5,10-11H2,1-3H3,(H,19,23)/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.462 g/mol  logS: -3.63088  SlogP: 2.9351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147399  Sterimol/B1: 3.294  Sterimol/B2: 5.38183  Sterimol/B3: 5.6908
  Sterimol/B4: 6.74178  Sterimol/L: 15.1854 
 
 Surface and Volume Properties
  Accessible surface: 612.531  Positive charged surface: 388.107  Negative charged surface: 224.424  Volume: 337.125
  Hydrophobic surface: 457.882  Hydrophilic surface: 154.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.